N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methylbenzenesulfonamide

C12H17Br2NO2S — CID 107868257

IUPACN-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methylbenzenesulfonamide
SMILESCCC(CBr)(CBr)NS(=O)(=O)c1ccccc1C
InChIInChI=1S/C12H17Br2NO2S/c1-3-12(8-13,9-14)15-18(16,17)11-7-5-4-6-10(11)2/h4-7,15H,3,8-9H2,1-2H3
InChIKeyLUKQEOFSKSJDST-UHFFFAOYSA-N
MW399.15 g/mol
LogP3.21
Rot. Bonds6

About N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methylbenzenesulfonamide

N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methylbenzenesulfonamide (PubChem CID 107868257) has the molecular formula C12H17Br2NO2S and a molecular weight of 399.15 g/mol. Its IUPAC name is N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methylbenzenesulfonamide
PubChem CID107868257
Molecular FormulaC12H17Br2NO2S
Molecular Weight399.15 g/mol
Exact Mass396.93
IUPAC NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methylbenzenesulfonamide
SMILESCCC(CBr)(CBr)NS(=O)(=O)c1ccccc1C
InChIInChI=1S/C12H17Br2NO2S/c1-3-12(8-13,9-14)15-18(16,17)11-7-5-4-6-10(11)2/h4-7,15H,3,8-9H2,1-2H3
InChIKeyLUKQEOFSKSJDST-UHFFFAOYSA-N
XLogP3.21
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.15
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluoro-2-methylbenzenesulfonamide
CID 114011011
N-[3-(bromomethyl)pentan-3-yl]naphthalene-1-sulfonamide
CID 114795664
N-[3-(bromomethyl)pentan-3-yl]-2,5-dimethylbenzenesulfonamide
CID 114294055
N-[3-(bromomethyl)pentan-3-yl]-5-fluoro-2-methylbenzenesulfonamide
CID 114294064
N-[1-bromo-2-(bromomethyl)butan-2-yl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
CID 107868251
N-(3-bromo-2,2-dimethylpropyl)-2-methylbenzenesulfonamide
CID 115365244
N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 107868336
5-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methylthiophene-3-sulfonamide
CID 107868332
2-ethyl-N'-hydroxy-2-[(2-methylphenyl)sulfonylamino]butanimidamide
CID 77077374
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluorobenzenesulfonamide
CID 114011015
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-chloro-5-fluorobenzenesulfonamide
CID 107868294
sodium N-chloro-2-methylbenzenesulfonamide
CID 23619818

Frequently Asked Questions

What is the IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methylbenzenesulfonamide?
The IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methylbenzenesulfonamide (CID 107868257) is N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methylbenzenesulfonamide is CCC(CBr)(CBr)NS(=O)(=O)c1ccccc1C.
What is the InChIKey of N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methylbenzenesulfonamide?
The InChIKey is LUKQEOFSKSJDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br2NO2S/c1-3-12(8-13,9-14)15-18(16,17)11-7-5-4-6-10(11)2/h4-7,15H,3,8-9H2,1-2H3.
What are the key properties of N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methylbenzenesulfonamide?
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methylbenzenesulfonamide has a molecular weight of 399.15 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 107868257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).